# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = Ta2Ti # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-03-01 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 1.713144795e+02 1.06 1.621228602e+02 1.08 1.533710273e+02 1.10 1.450386765e+02 1.12 1.371064415e+02 1.14 1.295558500e+02 1.16 1.223692812e+02 1.18 1.155299263e+02 1.20 1.090217498e+02 1.22 1.028294539e+02 1.24 9.693844329e+01 1.26 9.133479296e+01 1.28 8.600521650e+01 1.30 8.093703650e+01 1.32 7.611815620e+01 1.34 7.153703249e+01 1.36 6.718265021e+01 1.38 6.304449771e+01 1.40 5.911254354e+01 1.42 5.537721424e+01 1.44 5.182937320e+01 1.46 4.846030055e+01 1.48 4.526167395e+01 1.50 4.222555032e+01 1.52 3.934434841e+01 1.54 3.661083222e+01 1.56 3.401809519e+01 1.58 3.155954509e+01 1.60 2.922888968e+01 1.62 2.702012303e+01 1.64 2.492751241e+01 1.66 2.294558590e+01 1.68 2.106912048e+01 1.70 1.929313074e+01 1.72 1.761285809e+01 1.74 1.602376044e+01 1.76 1.452150242e+01 1.78 1.310194599e+01 1.80 1.176114154e+01 1.82 1.049531934e+01 1.84 9.300881441e+00 1.86 8.174393898e+00 1.88 7.112579395e+00 1.90 6.112310164e+00 1.92 5.170601268e+00 1.94 4.284604155e+00 1.96 3.451600537e+00 1.98 2.668996521e+00 2.00 1.934317030e+00 2.02 1.245200456e+00 2.04 5.993935748e-01 2.06 -5.253323078e-03 2.08 -5.707910729e-01 2.10 -1.099176073e+00 2.12 -1.592274513e+00 2.14 -2.051866424e+00 2.16 -2.479649532e+00 2.18 -2.877242952e+00 2.20 -3.246190701e+00 2.22 -3.587965072e+00 2.24 -3.903969839e+00 2.26 -4.195543329e+00 2.28 -4.463961352e+00 2.30 -4.710440004e+00 2.32 -4.936138341e+00 2.34 -5.142160935e+00 2.36 -5.329560316e+00 2.38 -5.499339307e+00 2.40 -5.652453251e+00 2.42 -5.789812145e+00 2.44 -5.912282672e+00 2.46 -6.020690150e+00 2.48 -6.115820386e+00 2.50 -6.198421458e+00 2.52 -6.269205410e+00 2.54 -6.328849876e+00 2.56 -6.377999628e+00 2.58 -6.417268061e+00 2.60 -6.447238611e+00 2.62 -6.468466104e+00 2.64 -6.481478055e+00 2.66 -6.486775904e+00 2.68 -6.484836197e+00 2.70 -6.476111719e+00 2.72 -6.461032571e+00 2.74 -6.440007209e+00 2.76 -6.413423426e+00 2.78 -6.381649301e+00 2.80 -6.345034096e+00 2.82 -6.303909127e+00 2.84 -6.258588582e+00 2.86 -6.209370316e+00 2.88 -6.156536604e+00 2.90 -6.100354860e+00 2.92 -6.041078334e+00 2.94 -5.978946767e+00 2.96 -5.914192448e+00 2.98 -5.847385088e+00 3.00 -5.778991660e+00 3.02 -5.707415645e+00 3.04 -5.633997943e+00 3.06 -5.558909699e+00 3.08 -5.482312448e+00 3.10 -5.404358587e+00 3.12 -5.325191816e+00 3.14 -5.244947571e+00 3.16 -5.163753434e+00 3.18 -5.081729526e+00 3.20 -4.998988889e+00 3.22 -4.915637846e+00 3.24 -4.831776355e+00 3.26 -4.747498345e+00 3.28 -4.662892038e+00 3.30 -4.578040262e+00 3.32 -4.493020752e+00 3.34 -4.407906439e+00 3.36 -4.322765732e+00 3.38 -4.237662787e+00 3.40 -4.152657769e+00 3.42 -4.067807106e+00 3.44 -3.983163730e+00 3.46 -3.898777320e+00 3.48 -3.814694528e+00 3.50 -3.730959203e+00 3.52 -3.647612608e+00 3.54 -3.564693629e+00 3.56 -3.482238978e+00 3.58 -3.400283391e+00 3.60 -3.318859818e+00 3.62 -3.237991659e+00 3.64 -3.156070060e+00 3.66 -3.065668675e+00 3.68 -2.978193346e+00 3.70 -2.900632941e+00 3.72 -2.823749901e+00 3.74 -2.747570654e+00 3.76 -2.672121075e+00 3.78 -2.597426599e+00 3.80 -2.523512332e+00 3.82 -2.450403148e+00 3.84 -2.378123775e+00 3.86 -2.306698864e+00 3.88 -2.236153050e+00 3.90 -2.166510996e+00 3.92 -2.097797419e+00 3.94 -2.030037100e+00 3.96 -1.963254884e+00 3.98 -1.897475652e+00 4.00 -1.832724284e+00 4.02 -1.769025596e+00 4.04 -1.706404267e+00 4.06 -1.644884744e+00 4.08 -1.584491130e+00 4.10 -1.525247057e+00 4.12 -1.467175545e+00 4.14 -1.410298847e+00 4.16 -1.354638280e+00 4.18 -1.300214055e+00 4.20 -1.247045091e+00 4.22 -1.195148832e+00 4.24 -1.144541062e+00 4.26 -1.095235720e+00 4.28 -1.047244727e+00 4.30 -1.000577815e+00 4.32 -9.552423771e-01 4.34 -9.112433249e-01 4.36 -8.685829720e-01 4.38 -8.272609358e-01 4.40 -7.872740643e-01 4.42 -7.486163890e-01 4.44 -7.112791050e-01 4.46 -6.752505802e-01 4.48 -6.405163924e-01 4.50 -6.070593963e-01 4.52 -5.748598174e-01 4.54 -5.438953730e-01 4.56 -5.141414177e-01 4.58 -4.855711123e-01 4.60 -4.581556111e-01 4.62 -4.318642681e-01 4.64 -4.066648548e-01 4.66 -3.825237902e-01 4.68 -3.594063761e-01 4.70 -3.372770369e-01 4.72 -3.160995583e-01 4.74 -2.958373232e-01 4.76 -2.764535412e-01 4.78 -2.579114687e-01 4.80 -2.401746170e-01 4.82 -2.232069466e-01 4.84 -2.069730464e-01 4.86 -1.914382949e-01 4.88 -1.765690036e-01 4.90 -1.623325414e-01 4.92 -1.486974402e-01 4.94 -1.356334808e-01 4.96 -1.231117602e-01 4.98 -1.111047409e-01 5.00 -9.958628224e-02 5.02 -8.853165623e-02 5.04 -7.791754770e-02 5.06 -6.772204106e-02 5.08 -5.792459489e-02 5.10 -4.850600580e-02 5.12 -3.943382470e-02 5.14 -2.974780546e-02 5.16 -1.566450818e-02 5.18 5.611726321e-03 5.20 2.111415318e-02 5.22 2.734230418e-02 5.24 3.335780522e-02 5.26 3.916634980e-02 5.28 4.477333714e-02 5.30 5.018389479e-02 5.32 5.540289948e-02 5.34 6.043499646e-02 5.36 6.528461707e-02 5.38 6.995599494e-02 5.40 7.445318063e-02 5.42 7.878005504e-02 5.44 8.294034156e-02 5.46 8.693761725e-02 5.48 9.077532300e-02 5.50 9.445677299e-02 5.52 9.798516343e-02 5.54 1.013635809e-01 5.56 1.045950101e-01 5.58 1.076823414e-01 5.60 1.106283784e-01 5.62 1.134358449e-01 5.64 1.161073921e-01 5.66 1.186456056e-01 5.68 1.210530129e-01 5.70 1.233320901e-01 5.72 1.254852694e-01 5.74 1.275149458e-01 5.76 1.294234848e-01 5.78 1.312132290e-01 5.80 1.328865053e-01 5.82 1.344456316e-01 5.84 1.358929233e-01 5.86 1.372306994e-01 5.88 1.384612886e-01 5.90 1.395870345e-01 5.92 1.401417534e-01 5.94 1.340963685e-01 5.96 1.066779208e-01 5.98 4.789184585e-02 6.00 -1.161766056e-22